Molecular Properties | |
SMILES: | COc1cccc(CNC(=O)CN2C(=O)CSc3ncccc32)c1 |
MW: | 343.1 |
Fraction sp3: | 0.24 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 71.53 |
cLogP: | 1.85 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4626691584 |
MolPort: | MolPort-007-676-925 |
MAR-TRE-d0525fbf-69
0.622
MAR-TRE-d0525fbf-52
0.615
MAR-TRE-4b834d9a-53
0.613
MAR-TRE-4b834d9a-70
0.611
MAR-TRE-4b834d9a-68
0.579
MAR-TRE-7f7bb9f0-88
0.576
MAR-TRE-67513f76-19
0.527
MAR-TRE-67513f76-29
0.516
MAR-TRE-4b834d9a-66
0.515
MAR-TRE-9c797165-29
0.510
MAR-TRE-74c6519b-93
0.505
MAR-TRE-4b834d9a-3
0.495
MAR-TRE-04c86cea-58
0.485
MAR-TRE-3e4e6814-84
0.484
MAR-TRE-04c86cea-33
0.476
MAR-TRE-b77b7921-47
0.472
MAR-TRE-d0525fbf-68
0.471
MAR-TRE-74c6519b-98
0.469
MAR-TRE-d0525fbf-22
0.466
MAR-TRE-04c86cea-20
0.462
MAR-TRE-d0525fbf-80
0.448
MAR-TRE-b77b7921-10
0.440
MAR-TRE-b77b7921-89
0.420
MAR-TRE-3e4e6814-97
0.404
MAR-TRE-3159af1a-82
0.387
MAR-TRE-9c797165-64
0.383
MAR-TRE-9c797165-50
0.377
MAR-TRE-3e4e6814-2
0.373
MAR-TRE-d0525fbf-6
0.373
LUI-IND-2c46affe-3
0.371
MAR-TRE-d0525fbf-8
0.369
MAR-TRE-3e4e6814-72
0.355
MAR-TRE-d0525fbf-79
0.339
MAR-TRE-b77b7921-11
0.337
MAT-POS-c79fcd02-1
0.336
MAR-TRE-4b834d9a-2
0.333
MAR-TRE-4b834d9a-23
0.333
MAR-TRE-b77b7921-99
0.333
MAR-TRE-7f7bb9f0-70
0.330
MAR-TRE-4b834d9a-39
0.330
MAR-TRE-4b834d9a-22
0.321
MAR-TRE-74c6519b-25
0.321
MAR-TRE-74c6519b-45
0.319
MAR-TRE-7f7bb9f0-3
0.319
MAR-TRE-f6f5f473-22
0.319
MAR-TRE-74c6519b-70
0.319
MAR-TRE-4b834d9a-25
0.318
MAR-TRE-f6f5f473-72
0.316
MAR-TRE-4b834d9a-69
0.315
MAR-TRE-3e4e6814-21
0.315
MAR-TRE-04c86cea-60
0.315
MAR-TRE-b77b7921-65
0.314
MAR-TRE-b77b7921-48
0.313
MAR-TRE-d0525fbf-9
0.312
MAR-TRE-04c86cea-56
0.312
MAR-TRE-d0525fbf-37
0.312
MAR-TRE-d0525fbf-70
0.310
MAR-TRE-d0525fbf-39
0.310
MAR-TRE-04c86cea-72
0.310
MAR-TRE-d0525fbf-23
0.309
MAR-TRE-4b834d9a-17
0.306
MAR-TRE-4b834d9a-10
0.304
MAR-TRE-f6f5f473-45
0.304
MAR-TRE-f6f5f473-96
0.304
MAR-TRE-3e4e6814-17
0.304
MAR-TRE-74c6519b-7
0.302
MAR-TRE-74c6519b-77
0.302
MAR-TRE-4b834d9a-12
0.301
MAR-TRE-74c6519b-8
0.301
MAR-TRE-b77b7921-8
0.299
MAR-TRE-4b834d9a-20
0.299
MAR-TRE-4b834d9a-21
0.298
MAR-TRE-2fd8122f-43
0.298
MAR-TRE-b77b7921-60
0.297
MAR-TRE-67513f76-10
0.296
MAR-UCB-195bc32d-10
0.296
EDJ-MED-e58735b6-1
0.296
MAR-TRE-9c797165-25
0.295
MAR-TRE-d0525fbf-71
0.294
RAL-THA-2d450e86-11
0.291
MAR-TRE-3159af1a-4
0.291
MAR-TRE-9c797165-54
0.291
MAR-TRE-9c797165-53
0.291
MAR-TRE-36bf7dba-54
0.290
MAR-TRE-04c86cea-80
0.288
MAR-TRE-3e4e6814-14
0.288
MAR-TRE-4f781e27-35
0.287
MAR-TRE-f6f5f473-94
0.283
MAR-TRE-d0525fbf-3
0.282
MAR-TRE-67513f76-50
0.282
MAR-TRE-7f7bb9f0-73
0.281
MAR-TRE-74c6519b-87
0.281
MAR-TRE-f6f5f473-55
0.279
MAR-TRE-7f7bb9f0-51
0.279
MAR-TRE-3e4e6814-79
0.278
BEN-DND-1e24cf73-7
0.278
MAR-TRE-3e4e6814-5
0.276
LOR-NOR-30067bb9-9
0.276
MAR-TRE-d0525fbf-2
0.275
MAR-TRE-b77b7921-54
0.274